REACTIVE MOLECULAR DYNAMICS (REAXFF MD) SIMULATION PORTING AND OPTIMIZATION FOR DOMESTIC SUPERCOMPUTING PLATFORMS

The PuReMD software is an efficient and open- source implementation based on the ReaxFF force field. However, the existing PuReMD implementation on the "Songshan" supercomputer platform cannot utilize the DCU accelerator devices, resulting in low simulation efficiency. To fully leverage the accelerator resources on the "Songshan" supercomputer platform and improve the operational efficiency of PuReMD, a PuReMD- DCU version was developed. This involved utilizing gprof for hotspot analysis of the PuReMD program, rewriting computationally intensive and parallelizable hotspot functions in HIP- C as device functions, and designing data transfers between the host and device sides. Experimental results demonstrate that PuReMD- DCU achieved acceleration ratios of 45.92 and 9.74 on H2O and Al2O3 atomic systems, respectively, compared with the serial version of PuReMD. PuReMD- DCU provides support for simulating Josephson junctions on the "Songshan" supercomputer platform and establishes a research foundation for the porting and optimization of other force fields for molecular dynamics simulations targeting the "Songshan" platform.